(2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one

C20H24O4 — CID 5470115

IUPAC(2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
SMILESC=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C\c3cc(C)c(o3)[C@H]1O)OC2=O
InChIInChI=1S/C20H24O4/c1-11(2)17-6-5-14-10-16(24-20(14)22)8-12(3)7-15-9-13(4)19(23-15)18(17)21/h7,9-10,16-18,21H,1,5-6,8H2,2-4H3/b12-7-/t16-,17-,18-/m0/s1
InChIKeyRCFMTOJVVOOMTO-PVUOXGCVSA-N
MW328.41 g/mol
LogP4.25
Rot. Bonds1

About (2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one

(2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one (PubChem CID 5470115) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one.

Molecular Properties

Compound Name(2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
PubChem CID5470115
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
SMILESC=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C\c3cc(C)c(o3)[C@H]1O)OC2=O
InChIInChI=1S/C20H24O4/c1-11(2)17-6-5-14-10-16(24-20(14)22)8-12(3)7-15-9-13(4)19(23-15)18(17)21/h7,9-10,16-18,21H,1,5-6,8H2,2-4H3/b12-7-/t16-,17-,18-/m0/s1
InChIKeyRCFMTOJVVOOMTO-PVUOXGCVSA-N
XLogP4.25
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one?
The IUPAC name of (2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one (CID 5470115) is (2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one.
What is the SMILES notation for (2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one?
The canonical SMILES for (2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one is C=C(C)[C@@H]1CCC2=C[C@H](C/C(C)=C\c3cc(C)c(o3)[C@H]1O)OC2=O.
What is the InChIKey of (2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one?
The InChIKey is RCFMTOJVVOOMTO-PVUOXGCVSA-N. The full InChI is InChI=1S/C20H24O4/c1-11(2)17-6-5-14-10-16(24-20(14)22)8-12(3)7-15-9-13(4)19(23-15)18(17)21/h7,9-10,16-18,21H,1,5-6,8H2,2-4H3/b12-7-/t16-,17-,18-/m0/s1.
What are the key properties of (2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one?
(2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one has a molecular weight of 328.41 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5S,11S,12S)-12-hydroxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one is sourced from PubChem (CID 5470115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).