(1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione

C20H30O6 — CID 15275691

IUPAC(1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@H](O1)[C@](C)(O)CCC2=O
InChIInChI=1S/C20H30O6/c1-12-13-5-9-19(3,26-17(12)23)14(21)6-8-18(2,24)16-7-10-20(4,25-16)15(22)11-13/h13,15-16,22,24H,1,5-11H2,2-4H3/t13-,15+,16+,18-,19-,20-/m1/s1
InChIKeyMMFMKUFASHHEIN-AZRLMQBVSA-N
MW366.45 g/mol
LogP2.06
Rot. Bonds

About (1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione

(1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione (PubChem CID 15275691) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione.

Molecular Properties

Compound Name(1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione
PubChem CID15275691
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione
SMILESC=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@H](O1)[C@](C)(O)CCC2=O
InChIInChI=1S/C20H30O6/c1-12-13-5-9-19(3,26-17(12)23)14(21)6-8-18(2,24)16-7-10-20(4,25-16)15(22)11-13/h13,15-16,22,24H,1,5-11H2,2-4H3/t13-,15+,16+,18-,19-,20-/m1/s1
InChIKeyMMFMKUFASHHEIN-AZRLMQBVSA-N
XLogP2.06
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione?
The IUPAC name of (1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione (CID 15275691) is (1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione.
What is the SMILES notation for (1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione?
The canonical SMILES for (1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione is C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@H](O1)[C@](C)(O)CCC2=O.
What is the InChIKey of (1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione?
The InChIKey is MMFMKUFASHHEIN-AZRLMQBVSA-N. The full InChI is InChI=1S/C20H30O6/c1-12-13-5-9-19(3,26-17(12)23)14(21)6-8-18(2,24)16-7-10-20(4,25-16)15(22)11-13/h13,15-16,22,24H,1,5-11H2,2-4H3/t13-,15+,16+,18-,19-,20-/m1/s1.
What are the key properties of (1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione?
(1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione has a molecular weight of 366.45 g/mol, XLogP of 2.06, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,7S,8R,12R)-3,8-dihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecane-11,14-dione is sourced from PubChem (CID 15275691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).