(1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate

C21H28O4 — CID 167538122

IUPAC(1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate
SMILESC=C1O[C@H]2C=C1CC/C=C(\C)CC[C@@H]1C(=C)C(=O)O[C@H]1/C=C(\C)C2.O
InChIInChI=1S/C21H26O3.H2O/c1-13-6-5-7-17-12-18(23-16(17)4)10-14(2)11-20-19(9-8-13)15(3)21(22)24-20;/h6,11-12,18-20H,3-5,7-10H2,1-2H3;1H2/b13-6+,14-11+;/t18-,19-,20+;/m1./s1
InChIKeyPRWZRVWXPOPTKT-FXUXFINESA-N
MW344.45 g/mol
LogP3.96
Rot. Bonds

About (1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate

(1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate (PubChem CID 167538122) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is (1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate.

Molecular Properties

Compound Name(1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate
PubChem CID167538122
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name(1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate
SMILESC=C1O[C@H]2C=C1CC/C=C(\C)CC[C@@H]1C(=C)C(=O)O[C@H]1/C=C(\C)C2.O
InChIInChI=1S/C21H26O3.H2O/c1-13-6-5-7-17-12-18(23-16(17)4)10-14(2)11-20-19(9-8-13)15(3)21(22)24-20;/h6,11-12,18-20H,3-5,7-10H2,1-2H3;1H2/b13-6+,14-11+;/t18-,19-,20+;/m1./s1
InChIKeyPRWZRVWXPOPTKT-FXUXFINESA-N
XLogP3.96
TPSA67.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate with MolForge

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Related Compounds

(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243
(3aR,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-2-one;(3'aR,6'E,10'E,14'E,15'aS)-6',10',14'-trimethylspiro[3,5-dihydropyrazole-4,3'-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan]-2'-one;(3E,5S,9R,11Z,13E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,13,16(19)-tetraen-7-one;(3'E,5'S,9'R,12'E)-3',12'-dimethyl-17'-methylidenespiro[3,5-dihydropyrazole-4,8'-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-triene]-7'-one;(3E,5S,9R,11Z)-13-hydroxy-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,11,16(19)-trien-7-one
CID 163986348
3,12-dimethyl-8-methylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12-diene-7,17-dione
CID 123169687
(6E,10E,14E,15aS)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 23425357
(15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylic acid
CID 123547442
methyl 6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-carboxylate
CID 163032988
(3aR,6E,8S,10E)-8-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 118701730
(3aS,6E,10Z,11aS)-6,10-dimethyl-3-methylidene-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-2,9-dione
CID 162996083
(3aS,6Z,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 124546651
(1S,4S,6S,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-dien-17-one
CID 15602592
methyl (3aS,6E,10E,11aR)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 25116004
(1S,4R,6R,9E,13E,15S)-4,9,13-trimethyl-18-methylidene-5,16-dioxatricyclo[13.3.0.04,6]octadeca-9,13-diene-3,17-dione
CID 102275968

Frequently Asked Questions

What is the IUPAC name of (1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate?
The IUPAC name of (1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate (CID 167538122) is (1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate.
What is the SMILES notation for (1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate?
The canonical SMILES for (1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate is C=C1O[C@H]2C=C1CC/C=C(\C)CC[C@@H]1C(=C)C(=O)O[C@H]1/C=C(\C)C2.O.
What is the InChIKey of (1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate?
The InChIKey is PRWZRVWXPOPTKT-FXUXFINESA-N. The full InChI is InChI=1S/C21H26O3.H2O/c1-13-6-5-7-17-12-18(23-16(17)4)10-14(2)11-20-19(9-8-13)15(3)21(22)24-20;/h6,11-12,18-20H,3-5,7-10H2,1-2H3;1H2/b13-6+,14-11+;/t18-,19-,20+;/m1./s1.
What are the key properties of (1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate?
(1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate has a molecular weight of 344.45 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,5S,9R,12E)-3,12-dimethyl-8,17-dimethylidene-6,18-dioxatricyclo[14.2.1.05,9]nonadeca-3,12,16(19)-trien-7-one;hydrate is sourced from PubChem (CID 167538122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).