(4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol

C20H32O3 — CID 163188190

IUPAC(4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@@]2(C)O[C@H]2CC=C2CO[C@H](O)[C@H]21
InChIInChI=1S/C20H32O3/c1-13(2)6-5-7-14(3)16-10-11-20(4)17(23-20)9-8-15-12-22-19(21)18(15)16/h6,8,14,16-19,21H,5,7,9-12H2,1-4H3/t14-,16+,17+,18-,19+,20-/m1/s1
InChIKeyKNLLXERQHPCIRN-CLTLGLDDSA-N
MW320.47 g/mol
LogP4.22
Rot. Bonds4

About (4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol

(4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol (PubChem CID 163188190) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol.

Molecular Properties

Compound Name(4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol
PubChem CID163188190
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol
SMILESCC(C)=CCC[C@@H](C)[C@@H]1CC[C@@]2(C)O[C@H]2CC=C2CO[C@H](O)[C@H]21
InChIInChI=1S/C20H32O3/c1-13(2)6-5-7-14(3)16-10-11-20(4)17(23-20)9-8-15-12-22-19(21)18(15)16/h6,8,14,16-19,21H,5,7,9-12H2,1-4H3/t14-,16+,17+,18-,19+,20-/m1/s1
InChIKeyKNLLXERQHPCIRN-CLTLGLDDSA-N
XLogP4.22
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol?
The IUPAC name of (4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol (CID 163188190) is (4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol.
What is the SMILES notation for (4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol?
The canonical SMILES for (4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol is CC(C)=CCC[C@@H](C)[C@@H]1CC[C@@]2(C)O[C@H]2CC=C2CO[C@H](O)[C@H]21.
What is the InChIKey of (4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol?
The InChIKey is KNLLXERQHPCIRN-CLTLGLDDSA-N. The full InChI is InChI=1S/C20H32O3/c1-13(2)6-5-7-14(3)16-10-11-20(4)17(23-20)9-8-15-12-22-19(21)18(15)16/h6,8,14,16-19,21H,5,7,9-12H2,1-4H3/t14-,16+,17+,18-,19+,20-/m1/s1.
What are the key properties of (4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol?
(4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol has a molecular weight of 320.47 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R,9S,10S,11S)-6-methyl-9-[(2R)-6-methylhept-5-en-2-yl]-5,12-dioxatricyclo[8.3.0.04,6]tridec-1-en-11-ol is sourced from PubChem (CID 163188190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).