(3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene

C30H50 — CID 163079188

IUPAC(3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene
SMILESC=C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C30H50/c1-22(2)12-9-13-23(3)14-10-15-24(4)25-16-17-27-29(25,7)21-18-26-28(5,6)19-11-20-30(26,27)8/h12,14,25-27H,4,9-11,13,15-21H2,1-3,5-8H3/b23-14+/t25-,26-,27-,29+,30+/m1/s1
InChIKeyHKMNNTWBKGKUAB-UFRSFPHNSA-N
MW410.73 g/mol
LogP9.67
Rot. Bonds7

About (3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene

(3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene (PubChem CID 163079188) has the molecular formula C30H50 and a molecular weight of 410.73 g/mol. Its IUPAC name is (3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene.

Molecular Properties

Compound Name(3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene
PubChem CID163079188
Molecular FormulaC30H50
Molecular Weight410.73 g/mol
Exact Mass410.39
IUPAC Name(3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene
SMILESC=C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@]21C
InChIInChI=1S/C30H50/c1-22(2)12-9-13-23(3)14-10-15-24(4)25-16-17-27-29(25,7)21-18-26-28(5,6)19-11-20-30(26,27)8/h12,14,25-27H,4,9-11,13,15-21H2,1-3,5-8H3/b23-14+/t25-,26-,27-,29+,30+/m1/s1
InChIKeyHKMNNTWBKGKUAB-UFRSFPHNSA-N
XLogP9.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.73
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene with MolForge

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Related Compounds

3-(6,10-dimethylundeca-1,5,9-trien-2-yl)-3a,6,6,9a-tetramethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 162944488
(3R,4R,5aR,7aS,11aS,11bR)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-4,5a,8,8,11a-pentamethyl-1,2,3,6,7,7a,9,10,11,11b-decahydronaphtho[2,1-b]oxepin-3-ol
CID 11464964
(3aR,9aS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a-hydroxy-6,6,9a-trimethyl-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 145280152
(2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol
CID 102094780
(2S)-6-methyl-2-[(1R,6R,11S)-1,11,15,15-tetramethyl-7-oxapentacyclo[8.8.0.02,6.06,8.011,16]octadecan-5-yl]hept-5-en-2-ol
CID 167074379
(1S,2S,4aR,8aR)-1-[(Z)-5-hydroxy-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 38346537
(2S,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 91753529
(1S,2R,4aR,8aR)-2,5,5,8a-tetramethyl-1-[(2E)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 124561700
(1R,2S,4aS,8aS)-1-[(E)-5-hydroxy-3-methylpent-3-enyl]-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-ol
CID 15452483
(8aS)-1-[(Z)-5-(diphosphanyloxy)-3-methylpent-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol;phosphoroso-[(2Z,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phosphane
CID 158265596
(1R,2R,4aS,8aR)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 92966593
(1S,2R,4aS,8aR)-1-[(E)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhex-3-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 92966594

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene?
The IUPAC name of (3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene (CID 163079188) is (3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene.
What is the SMILES notation for (3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene?
The canonical SMILES for (3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene is C=C(CC/C=C(\C)CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(C)CC[C@@H]1C(C)(C)CCC[C@]21C.
What is the InChIKey of (3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene?
The InChIKey is HKMNNTWBKGKUAB-UFRSFPHNSA-N. The full InChI is InChI=1S/C30H50/c1-22(2)12-9-13-23(3)14-10-15-24(4)25-16-17-27-29(25,7)21-18-26-28(5,6)19-11-20-30(26,27)8/h12,14,25-27H,4,9-11,13,15-21H2,1-3,5-8H3/b23-14+/t25-,26-,27-,29+,30+/m1/s1.
What are the key properties of (3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene?
(3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene has a molecular weight of 410.73 g/mol, XLogP of 9.67, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5aR,9aS,9bS)-3-[(5E)-6,10-dimethylundeca-1,5,9-trien-2-yl]-3a,6,6,9a-tetramethyl-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalene is sourced from PubChem (CID 163079188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).