(1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one

C20H30O3 — CID 162905182

IUPAC(1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one
SMILESCC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)[C@H]1O[C@@]41C
InChIInChI=1S/C20H30O3/c1-17(2)13-7-8-20-9-11(19(4)16(20)23-19)5-6-14(20)18(13,3)10-12(21)15(17)22/h11,13-16,22H,5-10H2,1-4H3/t11-,13-,14+,15+,16-,18+,19-,20-/m0/s1
InChIKeyLITXYSWNBQTRAI-DXECJQOPSA-N
MW318.46 g/mol
LogP3.34
Rot. Bonds

About (1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one

(1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one (PubChem CID 162905182) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one.

Molecular Properties

Compound Name(1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one
PubChem CID162905182
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one
SMILESCC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)[C@H]1O[C@@]41C
InChIInChI=1S/C20H30O3/c1-17(2)13-7-8-20-9-11(19(4)16(20)23-19)5-6-14(20)18(13,3)10-12(21)15(17)22/h11,13-16,22H,5-10H2,1-4H3/t11-,13-,14+,15+,16-,18+,19-,20-/m0/s1
InChIKeyLITXYSWNBQTRAI-DXECJQOPSA-N
XLogP3.34
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one with MolForge

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Related Compounds

5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-6,7-diol
CID 131752428
5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-6,7-dione
CID 163066980
(1S,4R,8S,9R,10S,13S,14R,16S)-8-hydroxy-5,5,9,14-tetramethyl-7,15-dioxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-6-one
CID 163001721
(1S,4S,9S,10S,13S,14S,16R)-7-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadec-7-en-6-one
CID 163121951
[(1R,4S,5S,6R,9S,10S,13R,14S,16R)-6-hydroxy-5,9,14-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-5-yl]methyl acetate
CID 177476306
(3R,4aR,6aS,6aR,6bR,8aR,14aR,14bR)-3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one
CID 162905400
3-hydroxy-4,4,6a,6b,8a,11,11,14b-octamethyl-3,4a,5,6,6a,7,8,9,10,13,14,14a-dodecahydro-1H-picen-2-one
CID 162905399
6,14-dihydroxy-5,5,9-trimethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]tetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 14733592
[(1R,4R,9R,10S,13R,14R,16R)-5,5,9-trimethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-14-yl]methanol
CID 163043375
(1S,2S,4aS,6aR,6aR,6bS,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
CID 26250642
(1R,4S,6S,7S,9R,10S,13S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,15-triol
CID 165358347
13-ethenyl-6-hydroxy-5,5,9,13-tetramethyl-15-oxatetracyclo[8.5.0.01,14.04,9]pentadec-10-ene-7,12-dione
CID 14191199

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one?
The IUPAC name of (1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one (CID 162905182) is (1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one.
What is the SMILES notation for (1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one?
The canonical SMILES for (1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one is CC1(C)[C@H](O)C(=O)C[C@@]2(C)[C@H]3CC[C@H]4C[C@]3(CC[C@@H]12)[C@H]1O[C@@]41C.
What is the InChIKey of (1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one?
The InChIKey is LITXYSWNBQTRAI-DXECJQOPSA-N. The full InChI is InChI=1S/C20H30O3/c1-17(2)13-7-8-20-9-11(19(4)16(20)23-19)5-6-14(20)18(13,3)10-12(21)15(17)22/h11,13-16,22H,5-10H2,1-4H3/t11-,13-,14+,15+,16-,18+,19-,20-/m0/s1.
What are the key properties of (1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one?
(1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one has a molecular weight of 318.46 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,9R,10R,13S,14S,16R)-6-hydroxy-5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecan-7-one is sourced from PubChem (CID 162905182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).