(1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one

C25H38O4 — CID 10341078

IUPAC(1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
SMILESCC(C)=CCC[C@H](C)[C@@]1(O)CC[C@]2(C)C[C@H]3[C@H]4/C(=C\C[C@H]21)C(=O)O[C@H]4C[C@@]3(C)O
InChIInChI=1S/C25H38O4/c1-15(2)7-6-8-16(3)25(28)12-11-23(4)13-18-21-17(9-10-20(23)25)22(26)29-19(21)14-24(18,5)27/h7,9,16,18-21,27-28H,6,8,10-14H2,1-5H3/b17-9+/t16-,18-,19-,20+,21+,23+,24+,25-/m0/s1
InChIKeyQQIDJUCXUQXXFU-MIOWFVLLSA-N
MW402.58 g/mol
LogP4.55
Rot. Bonds4

About (1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one

(1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one (PubChem CID 10341078) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one.

Molecular Properties

Compound Name(1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
PubChem CID10341078
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one
SMILESCC(C)=CCC[C@H](C)[C@@]1(O)CC[C@]2(C)C[C@H]3[C@H]4/C(=C\C[C@H]21)C(=O)O[C@H]4C[C@@]3(C)O
InChIInChI=1S/C25H38O4/c1-15(2)7-6-8-16(3)25(28)12-11-23(4)13-18-21-17(9-10-20(23)25)22(26)29-19(21)14-24(18,5)27/h7,9,16,18-21,27-28H,6,8,10-14H2,1-5H3/b17-9+/t16-,18-,19-,20+,21+,23+,24+,25-/m0/s1
InChIKeyQQIDJUCXUQXXFU-MIOWFVLLSA-N
XLogP4.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
The IUPAC name of (1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one (CID 10341078) is (1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one.
What is the SMILES notation for (1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
The canonical SMILES for (1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one is CC(C)=CCC[C@H](C)[C@@]1(O)CC[C@]2(C)C[C@H]3[C@H]4/C(=C\C[C@H]21)C(=O)O[C@H]4C[C@@]3(C)O.
What is the InChIKey of (1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
The InChIKey is QQIDJUCXUQXXFU-MIOWFVLLSA-N. The full InChI is InChI=1S/C25H38O4/c1-15(2)7-6-8-16(3)25(28)12-11-23(4)13-18-21-17(9-10-20(23)25)22(26)29-19(21)14-24(18,5)27/h7,9,16,18-21,27-28H,6,8,10-14H2,1-5H3/b17-9+/t16-,18-,19-,20+,21+,23+,24+,25-/m0/s1.
What are the key properties of (1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one?
(1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one has a molecular weight of 402.58 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,6S,7R,9E,13S,15R,16S)-6,15-dihydroxy-3,15-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxatetracyclo[8.5.1.03,7.013,16]hexadec-9-en-11-one is sourced from PubChem (CID 10341078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).