(1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

C17H22O5 — CID 127035629

IUPAC(1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILESC=C(C)[C@@H]1[C@H](O)C[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1
InChIInChI=1S/C17H22O5/c1-8(2)13-10-4-9-14(22-16(10,3)5-11(13)18)12-6-17(20,7-21-12)15(9)19/h10-13,18,20H,1,4-7H2,2-3H3/t10-,11+,12-,13-,16+,17+/m0/s1
InChIKeyRAIHEFZHJFKPJL-GJJVEMEUSA-N
MW306.36 g/mol
LogP1.10
Rot. Bonds1

About (1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

(1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one (PubChem CID 127035629) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one.

Molecular Properties

Compound Name(1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
PubChem CID127035629
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILESC=C(C)[C@@H]1[C@H](O)C[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1
InChIInChI=1S/C17H22O5/c1-8(2)13-10-4-9-14(22-16(10,3)5-11(13)18)12-6-17(20,7-21-12)15(9)19/h10-13,18,20H,1,4-7H2,2-3H3/t10-,11+,12-,13-,16+,17+/m0/s1
InChIKeyRAIHEFZHJFKPJL-GJJVEMEUSA-N
XLogP1.10
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The IUPAC name of (1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one (CID 127035629) is (1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one.
What is the SMILES notation for (1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The canonical SMILES for (1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one is C=C(C)[C@@H]1[C@H](O)C[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@]1(O)CO[C@H]3C1.
What is the InChIKey of (1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The InChIKey is RAIHEFZHJFKPJL-GJJVEMEUSA-N. The full InChI is InChI=1S/C17H22O5/c1-8(2)13-10-4-9-14(22-16(10,3)5-11(13)18)12-6-17(20,7-21-12)15(9)19/h10-13,18,20H,1,4-7H2,2-3H3/t10-,11+,12-,13-,16+,17+/m0/s1.
What are the key properties of (1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
(1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one has a molecular weight of 306.36 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,7R,8S,12R)-6,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one is sourced from PubChem (CID 127035629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).