(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

C20H28O3 — CID 163121951

IUPAC(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
SMILESCC1(C)C(=O)C(O)=C[C@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@@H]21)[C@]1(C)O[C@H]31
InChIInChI=1S/C20H28O3/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/h10-11,13-14,16,21H,5-9H2,1-4H3/t11-,13+,14-,16-,18+,19-,20-/m0/s1
InChIKeyBVGXLBCWHVMVEU-MIJBDROYSA-N
MW316.44 g/mol
LogP4.03
Rot. Bonds

About (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

(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 (PubChem CID 163121951) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163121951
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(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
SMILESCC1(C)C(=O)C(O)=C[C@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@@H]21)[C@]1(C)O[C@H]31
InChIInChI=1S/C20H28O3/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/h10-11,13-14,16,21H,5-9H2,1-4H3/t11-,13+,14-,16-,18+,19-,20-/m0/s1
InChIKeyBVGXLBCWHVMVEU-MIJBDROYSA-N
XLogP4.03
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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-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
5,5,9,14-tetramethyl-15-oxapentacyclo[11.3.1.01,10.04,9.014,16]heptadecane-6,7-diol
CID 131752428
(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
(1R,4S,9S,10R,13S)-7-hydroxy-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadeca-7,14-dien-6-one
CID 162961734
[(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
(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-N,2,4a,6a,6b,9,9,12a-octamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide
CID 71498751
(1R,2R,4aS,6aR,6aS,6bR,8aS,12aR,14bS)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,13,14b-decahydro-2H-picene-4a-carboxylic acid
CID 162894247
(2S,4aS,6aR,6aS,6bR,8aR,12aR)-11-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-10,13-dioxo-3,4,5,6,6a,7,8,8a-octahydropicene-2-carboxamide
CID 71498750
(3bS,5aR,6S,9aR,9bR)-8-hydroxy-3b,6-bis(hydroxymethyl)-6,9a-dimethyl-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-7-one
CID 163113758
[(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
[3b-(acetyloxymethyl)-8-hydroxy-6,9a-dimethyl-7-oxo-4,5,5a,9b,10,11-hexahydronaphtho[2,1-e][2]benzofuran-6-yl]methyl acetate
CID 163107849

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)C(=O)C(O)=C[C@]2(C)[C@@H]1CC[C@]13C[C@H](CC[C@@H]21)[C@]1(C)O[C@H]31.
What is the InChIKey of (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?
The InChIKey is BVGXLBCWHVMVEU-MIJBDROYSA-N. The full InChI is InChI=1S/C20H28O3/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/h10-11,13-14,16,21H,5-9H2,1-4H3/t11-,13+,14-,16-,18+,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 316.44 g/mol, XLogP of 4.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163121951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).