(1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one

C20H30O5 — CID 134951097

IUPAC(1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one
SMILESCC(C)=C[C@@H]1O[C@]2(C)C[C@@H](O)O[C@]13[C@H](C)[C@H]1CC[C@@H](C)[C@@]1(O)C(=O)[C@@H]32
InChIInChI=1S/C20H30O5/c1-10(2)8-14-20-12(4)13-7-6-11(3)19(13,23)17(22)16(20)18(5,24-14)9-15(21)25-20/h8,11-16,21,23H,6-7,9H2,1-5H3/t11-,12-,13-,14+,15+,16-,18-,19+,20-/m1/s1
InChIKeyCVPRVMFLHNNGRF-HFXNXFSKSA-N
MW350.46 g/mol
LogP2.20
Rot. Bonds1

About (1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one

(1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one (PubChem CID 134951097) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one.

Molecular Properties

Compound Name(1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one
PubChem CID134951097
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one
SMILESCC(C)=C[C@@H]1O[C@]2(C)C[C@@H](O)O[C@]13[C@H](C)[C@H]1CC[C@@H](C)[C@@]1(O)C(=O)[C@@H]32
InChIInChI=1S/C20H30O5/c1-10(2)8-14-20-12(4)13-7-6-11(3)19(13,23)17(22)16(20)18(5,24-14)9-15(21)25-20/h8,11-16,21,23H,6-7,9H2,1-5H3/t11-,12-,13-,14+,15+,16-,18-,19+,20-/m1/s1
InChIKeyCVPRVMFLHNNGRF-HFXNXFSKSA-N
XLogP2.20
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one?
The IUPAC name of (1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one (CID 134951097) is (1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one.
What is the SMILES notation for (1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one?
The canonical SMILES for (1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one is CC(C)=C[C@@H]1O[C@]2(C)C[C@@H](O)O[C@]13[C@H](C)[C@H]1CC[C@@H](C)[C@@]1(O)C(=O)[C@@H]32.
What is the InChIKey of (1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one?
The InChIKey is CVPRVMFLHNNGRF-HFXNXFSKSA-N. The full InChI is InChI=1S/C20H30O5/c1-10(2)8-14-20-12(4)13-7-6-11(3)19(13,23)17(22)16(20)18(5,24-14)9-15(21)25-20/h8,11-16,21,23H,6-7,9H2,1-5H3/t11-,12-,13-,14+,15+,16-,18-,19+,20-/m1/s1.
What are the key properties of (1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one?
(1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one has a molecular weight of 350.46 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,6R,7S,9R,10R,12S,14S)-7,12-dihydroxy-2,6,10-trimethyl-14-(2-methylprop-1-enyl)-13,15-dioxatetracyclo[8.3.2.01,9.03,7]pentadecan-8-one is sourced from PubChem (CID 134951097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).