(1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one

C20H26O4 — CID 6712606

IUPAC(1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13O[C@@H]1C1=C(CO)C(=O)OC1=C[C@@H]23
InChIInChI=1S/C20H26O4/c1-18(2)6-4-7-19(3)13(18)5-8-20-14(19)9-12-15(16(20)24-20)11(10-21)17(22)23-12/h9,13-14,16,21H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20+/m1/s1
InChIKeyDIJWCRKTZVUBDY-PHJMNMFVSA-N
MW330.42 g/mol
LogP3.11
Rot. Bonds1

About (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one

(1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one (PubChem CID 6712606) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one.

Molecular Properties

Compound Name(1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one
PubChem CID6712606
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13O[C@@H]1C1=C(CO)C(=O)OC1=C[C@@H]23
InChIInChI=1S/C20H26O4/c1-18(2)6-4-7-19(3)13(18)5-8-20-14(19)9-12-15(16(20)24-20)11(10-21)17(22)23-12/h9,13-14,16,21H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20+/m1/s1
InChIKeyDIJWCRKTZVUBDY-PHJMNMFVSA-N
XLogP3.11
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one?
The IUPAC name of (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one (CID 6712606) is (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one.
What is the SMILES notation for (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one?
The canonical SMILES for (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one is CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13O[C@@H]1C1=C(CO)C(=O)OC1=C[C@@H]23.
What is the InChIKey of (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one?
The InChIKey is DIJWCRKTZVUBDY-PHJMNMFVSA-N. The full InChI is InChI=1S/C20H26O4/c1-18(2)6-4-7-19(3)13(18)5-8-20-14(19)9-12-15(16(20)24-20)11(10-21)17(22)23-12/h9,13-14,16,21H,4-8,10H2,1-3H3/t13-,14+,16-,19-,20+/m1/s1.
What are the key properties of (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one?
(1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one has a molecular weight of 330.42 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,10S,11R,16R)-5-(hydroxymethyl)-11,15,15-trimethyl-2,7-dioxapentacyclo[8.8.0.01,3.04,8.011,16]octadeca-4,8-dien-6-one is sourced from PubChem (CID 6712606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).