(3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione

C20H34O6 — CID 12047129

IUPAC(3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione
SMILESC=C1C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](C)[C@@H](C)[C@H](O)[C@@H](C)C1=O
InChIInChI=1S/C20H34O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h10-15,17-19,22-24H,1,8H2,2-7H3/t10-,11+,12-,13+,14+,15+,17-,18-,19-/m0/s1
InChIKeyRZKANKJPSMVYIU-YIHRVPCTSA-N
MW370.49 g/mol
LogP1.71
Rot. Bonds

About (3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione

(3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione (PubChem CID 12047129) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is (3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione.

Molecular Properties

Compound Name(3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione
PubChem CID12047129
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Name(3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione
SMILESC=C1C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](C)[C@@H](C)[C@H](O)[C@@H](C)C1=O
InChIInChI=1S/C20H34O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h10-15,17-19,22-24H,1,8H2,2-7H3/t10-,11+,12-,13+,14+,15+,17-,18-,19-/m0/s1
InChIKeyRZKANKJPSMVYIU-YIHRVPCTSA-N
XLogP1.71
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione?
The IUPAC name of (3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione (CID 12047129) is (3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione.
What is the SMILES notation for (3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione?
The canonical SMILES for (3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione is C=C1C[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)O[C@H](C)[C@@H](C)[C@H](O)[C@@H](C)C1=O.
What is the InChIKey of (3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione?
The InChIKey is RZKANKJPSMVYIU-YIHRVPCTSA-N. The full InChI is InChI=1S/C20H34O6/c1-9-8-10(2)17(22)13(5)19(24)14(6)20(25)26-15(7)11(3)18(23)12(4)16(9)21/h10-15,17-19,22-24H,1,8H2,2-7H3/t10-,11+,12-,13+,14+,15+,17-,18-,19-/m0/s1.
What are the key properties of (3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione?
(3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione has a molecular weight of 370.49 g/mol, XLogP of 1.71, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6S,7S,11R,12S,13S,14R)-4,6,12-trihydroxy-3,5,7,11,13,14-hexamethyl-9-methylidene-oxacyclotetradecane-2,10-dione is sourced from PubChem (CID 12047129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).