3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol

C30H52O2 — CID 10972311

IUPAC3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(OC4(C)C)[C@@H](CCCO)[C@]3(C)CC[C@@]12C
InChIInChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)23-14-16-29(8)24-15-17-30(26(4,5)32-30)25(13-10-20-31)27(24,6)18-19-28(23,29)7/h11,22-25,31H,9-10,12-20H2,1-8H3/t22-,23-,24-,25-,27+,28-,29+,30-/m0/s1
InChIKeyAYKJELVQNBIBDG-OANGDREVSA-N
MW444.74 g/mol
LogP7.94
Rot. Bonds7

About 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol

3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol (PubChem CID 10972311) has the molecular formula C30H52O2 and a molecular weight of 444.74 g/mol. Its IUPAC name is 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol
PubChem CID10972311
Molecular FormulaC30H52O2
Molecular Weight444.74 g/mol
Exact Mass444.40
IUPAC Name3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol
SMILESCC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(OC4(C)C)[C@@H](CCCO)[C@]3(C)CC[C@@]12C
InChIInChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)23-14-16-29(8)24-15-17-30(26(4,5)32-30)25(13-10-20-31)27(24,6)18-19-28(23,29)7/h11,22-25,31H,9-10,12-20H2,1-8H3/t22-,23-,24-,25-,27+,28-,29+,30-/m0/s1
InChIKeyAYKJELVQNBIBDG-OANGDREVSA-N
XLogP7.94
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.74
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol with MolForge

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Related Compounds

2-[3a,9b,11a-trimethyl-1-(6-methylhept-5-en-2-yl)-1,2,3,3b,4,5,7,8,9,9a,10,11-dodecahydroindeno[5,4-f]chromen-5a-yl]propan-2-ol
CID 73233609
3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3-[(2S,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3',3',3a,5a,9b-pentamethylspiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propyl octanoate
CID 10952169
(1R,3S,6S,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
CID 162953298
3-[12-(1-hydroxypropan-2-yl)-4,8-dimethyl-5-(6-methylhept-5-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 162871924
(1S,3R,6S,7S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,7,9-triol
CID 10574688
(1S,3R,6S,9S,11S,12S,15R,16R)-12,16-dimethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-6,9-diol
CID 10621749
(1S,3R,8R,11S,12S,15R,16S)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
CID 163000437
(E,6S)-6-[(3R,3aR,5aS,6S,7Z,9aR,9bS)-6-(2-carboxyethyl)-7-(1-carboxyethylidene)-3a,5a,9b-trimethyl-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
CID 5316178
[(3S,8S,9R,10S,13S,14R,17S)-4,4,9,13,14-pentamethyl-17-[(2S)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14587398
[(1R,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
CID 22211597
(E)-6-[(4S,8R,9R,13R,17R)-3-hydroxy-4-(hydroxymethyl)-4,9,13,14-tetramethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
CID 5320995
3-[(1S,4R,8S,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-(6-methylhept-5-en-2-yl)-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
CID 146160184

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol?
The IUPAC name of 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol (CID 10972311) is 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol.
What is the SMILES notation for 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol?
The canonical SMILES for 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol is CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(OC4(C)C)[C@@H](CCCO)[C@]3(C)CC[C@@]12C.
What is the InChIKey of 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol?
The InChIKey is AYKJELVQNBIBDG-OANGDREVSA-N. The full InChI is InChI=1S/C30H52O2/c1-21(2)11-9-12-22(3)23-14-16-29(8)24-15-17-30(26(4,5)32-30)25(13-10-20-31)27(24,6)18-19-28(23,29)7/h11,22-25,31H,9-10,12-20H2,1-8H3/t22-,23-,24-,25-,27+,28-,29+,30-/m0/s1.
What are the key properties of 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol?
3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol has a molecular weight of 444.74 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,3aS,5aR,6S,7S,9aS,9bR)-3',3',3a,5a,9b-pentamethyl-3-[(2S)-6-methylhept-5-en-2-yl]spiro[2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalene-7,2'-oxirane]-6-yl]propan-1-ol is sourced from PubChem (CID 10972311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).