(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one

C22H34O3 — CID 122473556

IUPAC(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)C3CC[C@H]([C@]4(C)CCC(=O)O4)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H34O3/c1-19(2)14-8-11-21(4)15(20(14,3)12-9-17(19)23)6-7-16(21)22(5)13-10-18(24)25-22/h14-16H,6-13H2,1-5H3/t14-,15?,16-,20-,21+,22-/m0/s1
InChIKeyQCBLARDFZHLLCI-RLXBUNMLSA-N
MW346.51 g/mol
LogP4.92
Rot. Bonds1

About (5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one

(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one (PubChem CID 122473556) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is (5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
PubChem CID122473556
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Name(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one
SMILESCC1(C)C(=O)CC[C@]2(C)C3CC[C@H]([C@]4(C)CCC(=O)O4)[C@]3(C)CC[C@@H]12
InChIInChI=1S/C22H34O3/c1-19(2)14-8-11-21(4)15(20(14,3)12-9-17(19)23)6-7-16(21)22(5)13-10-18(24)25-22/h14-16H,6-13H2,1-5H3/t14-,15?,16-,20-,21+,22-/m0/s1
InChIKeyQCBLARDFZHLLCI-RLXBUNMLSA-N
XLogP4.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one with MolForge

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Related Compounds

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CID 100918282
(3R,4aS,6aS,10aR,10bR)-3-ethenyl-3-(hydroxymethyl)-4a,7,7,10a-tetramethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 162877431
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CID 68663374
(1S,4S,9S,10R,13S,14S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 102004394
(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 129316554
(5S,8S,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154827894
CID 100975621
CID 100975621
(4aR,6aR,6aR,6bR,12aR,14aR,14bR)-4,4,6a,6b,10,10,12a,14b-octamethyl-2,4a,5,6,6a,7,8,11,12,13,14,14a-dodecahydro-1H-picen-3-one
CID 102587960
(5R,8R,9R,10R,13R,14R)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15-decahydrocyclopenta[a]phenanthren-3-one
CID 12071382
(5R,8R,9R,10R,13R,14R,17S)-4,4,8,10,14-pentamethyl-17-[(2S)-2,6,6-trimethyl-3H-pyran-2-yl]-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 50908217
(4aR,4bR,6aR,11aR,11bS,13aR)-1,1,4a,6a,9,11b-hexamethyl-3,4,4b,5,6,11,11a,12,13,13a-decahydroindeno[2,1-a]phenanthrene-2,7,10-trione
CID 11538761
(5R,8R,9S,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,10,14-tetramethyl-2,5,6,7,8,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 124928693

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one?
The IUPAC name of (5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one (CID 122473556) is (5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one.
What is the SMILES notation for (5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one?
The canonical SMILES for (5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one is CC1(C)C(=O)CC[C@]2(C)C3CC[C@H]([C@]4(C)CCC(=O)O4)[C@]3(C)CC[C@@H]12.
What is the InChIKey of (5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one?
The InChIKey is QCBLARDFZHLLCI-RLXBUNMLSA-N. The full InChI is InChI=1S/C22H34O3/c1-19(2)14-8-11-21(4)15(20(14,3)12-9-17(19)23)6-7-16(21)22(5)13-10-18(24)25-22/h14-16H,6-13H2,1-5H3/t14-,15?,16-,20-,21+,22-/m0/s1.
What are the key properties of (5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one?
(5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one has a molecular weight of 346.51 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(3S,3aR,5aR,9aR)-3a,6,6,9a-tetramethyl-7-oxo-2,3,4,5,5a,8,9,9b-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-5-methyloxolan-2-one is sourced from PubChem (CID 122473556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).