(1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one

C21H28O3 — CID 101006066

IUPAC(1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one
SMILESCOc1cc2c(cc1C(C)C)[C@@H]1C[C@H]3C(C)(C)CCC(=O)[C@]23CO1
InChIInChI=1S/C21H28O3/c1-12(2)13-8-14-15(9-16(13)23-5)21-11-24-17(14)10-18(21)20(3,4)7-6-19(21)22/h8-9,12,17-18H,6-7,10-11H2,1-5H3/t17-,18-,21+/m0/s1
InChIKeyXKUCHACUVXUVER-BBTUJRGHSA-N
MW328.45 g/mol
LogP4.54
Rot. Bonds2

About (1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one

(1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one (PubChem CID 101006066) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one.

Molecular Properties

Compound Name(1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one
PubChem CID101006066
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one
SMILESCOc1cc2c(cc1C(C)C)[C@@H]1C[C@H]3C(C)(C)CCC(=O)[C@]23CO1
InChIInChI=1S/C21H28O3/c1-12(2)13-8-14-15(9-16(13)23-5)21-11-24-17(14)10-18(21)20(3,4)7-6-19(21)22/h8-9,12,17-18H,6-7,10-11H2,1-5H3/t17-,18-,21+/m0/s1
InChIKeyXKUCHACUVXUVER-BBTUJRGHSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one?
The IUPAC name of (1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one (CID 101006066) is (1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one.
What is the SMILES notation for (1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one?
The canonical SMILES for (1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one is COc1cc2c(cc1C(C)C)[C@@H]1C[C@H]3C(C)(C)CCC(=O)[C@]23CO1.
What is the InChIKey of (1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one?
The InChIKey is XKUCHACUVXUVER-BBTUJRGHSA-N. The full InChI is InChI=1S/C21H28O3/c1-12(2)13-8-14-15(9-16(13)23-5)21-11-24-17(14)10-18(21)20(3,4)7-6-19(21)22/h8-9,12,17-18H,6-7,10-11H2,1-5H3/t17-,18-,21+/m0/s1.
What are the key properties of (1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one?
(1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one has a molecular weight of 328.45 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,10S)-4-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-14-one is sourced from PubChem (CID 101006066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).