12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

C17H22O4 — CID 163075125

IUPAC12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILESCC(C)=C1CCC2(C)OC3=C(CC12)C(=O)C1(O)COC3C1
InChIInChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(21-16)13-7-17(19,8-20-13)15(11)18/h12-13,19H,4-8H2,1-3H3
InChIKeyXJTFQYOAMSEGKF-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.27
Rot. Bonds

About 12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one

12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one (PubChem CID 163075125) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is 12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one.

Molecular Properties

Compound Name12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
PubChem CID163075125
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILESCC(C)=C1CCC2(C)OC3=C(CC12)C(=O)C1(O)COC3C1
InChIInChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(21-16)13-7-17(19,8-20-13)15(11)18/h12-13,19H,4-8H2,1-3H3
InChIKeyXJTFQYOAMSEGKF-UHFFFAOYSA-N
XLogP2.27
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,7S,8R,12S)-12-hydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
CID 102054597
(1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
CID 127035630
2-hydroxy-2-methyl-5-propan-2-ylidenecyclopentan-1-one
CID 91374834
(1R,5R)-1-hydroxy-3,6-dioxabicyclo[3.2.1]octan-2-one
CID 98053766
4-hydroxy-2,2,4-trimethyloxan-3-one
CID 14977611
(4R)-7-hydroxy-7-methyl-4-prop-1-en-2-yloxepan-2-one
CID 53297421
5-[3,3-dimethyl-2-(3-oxobut-1-enyl)cyclobutyl]-5-methyloxolan-2-one
CID 163114704
(1R,3aR,5R,9aS)-5-hydroxy-1-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-3a-methyl-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
CID 162883732
(E)-6-[(3aR,5S,9aS)-5-hydroxy-3a-methyl-8-oxo-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-1-yl]-2-methylhept-2-enoic acid
CID 139583230
3a,6,10-trimethyl-1-propan-2-ylidene-3,7,8,11,12,12a-hexahydro-2H-cyclopenta[11]annulen-4-one
CID 85100807
(3aR,5R,9aS)-1-[(2S,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-3a-methyl-3,5,6,7,9,9a-hexahydrocyclopenta[b]chromen-8-one
CID 162931905
(1R)-1,6,6-trimethyl-2-oxabicyclo[3.2.1]octan-3-one
CID 71394104

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The IUPAC name of 12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one (CID 163075125) is 12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one.
What is the SMILES notation for 12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The canonical SMILES for 12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one is CC(C)=C1CCC2(C)OC3=C(CC12)C(=O)C1(O)COC3C1.
What is the InChIKey of 12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
The InChIKey is XJTFQYOAMSEGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-9(2)10-4-5-16(3)12(10)6-11-14(21-16)13-7-17(19,8-20-13)15(11)18/h12-13,19H,4-8H2,1-3H3.
What are the key properties of 12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one?
12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one has a molecular weight of 290.36 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-4-methyl-7-propan-2-ylidene-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one is sourced from PubChem (CID 163075125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).