(1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione

C19H26O4 — CID 102376683

IUPAC(1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione
SMILESC=C(C)[C@H]1[C@@H]2CC[C@H]3CC[C@H](C)[C@H]4C(=O)[C@@]1(O)[C@@](C)(O)C(=O)[C@@]342
InChIInChI=1S/C19H26O4/c1-9(2)13-12-8-7-11-6-5-10(3)14-15(20)19(13,23)17(4,22)16(21)18(11,12)14/h10-14,22-23H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-,17-,18+,19+/m0/s1
InChIKeyJHQJRQXNRVJUFL-DIUVHZLSSA-N
MW318.41 g/mol
LogP1.88
Rot. Bonds1

About (1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione

(1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione (PubChem CID 102376683) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is (1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione.

Molecular Properties

Compound Name(1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione
PubChem CID102376683
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name(1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione
SMILESC=C(C)[C@H]1[C@@H]2CC[C@H]3CC[C@H](C)[C@H]4C(=O)[C@@]1(O)[C@@](C)(O)C(=O)[C@@]342
InChIInChI=1S/C19H26O4/c1-9(2)13-12-8-7-11-6-5-10(3)14-15(20)19(13,23)17(4,22)16(21)18(11,12)14/h10-14,22-23H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-,17-,18+,19+/m0/s1
InChIKeyJHQJRQXNRVJUFL-DIUVHZLSSA-N
XLogP1.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione?
The IUPAC name of (1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione (CID 102376683) is (1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione.
What is the SMILES notation for (1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione?
The canonical SMILES for (1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione is C=C(C)[C@H]1[C@@H]2CC[C@H]3CC[C@H](C)[C@H]4C(=O)[C@@]1(O)[C@@](C)(O)C(=O)[C@@]342.
What is the InChIKey of (1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione?
The InChIKey is JHQJRQXNRVJUFL-DIUVHZLSSA-N. The full InChI is InChI=1S/C19H26O4/c1-9(2)13-12-8-7-11-6-5-10(3)14-15(20)19(13,23)17(4,22)16(21)18(11,12)14/h10-14,22-23H,1,5-8H2,2-4H3/t10-,11+,12-,13-,14-,17-,18+,19+/m0/s1.
What are the key properties of (1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione?
(1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione has a molecular weight of 318.41 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,6R,9S,10R,11R,13R)-1,13-dihydroxy-9,13-dimethyl-2-prop-1-en-2-yltetracyclo[8.3.1.03,11.06,11]tetradecane-12,14-dione is sourced from PubChem (CID 102376683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).