(1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one

C23H32O4 — CID 121445010

IUPAC(1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one
SMILESC=C1[C@H]2CCC34C(C2)[C@@]25CCC[C@@](C)(COC2=O)C5C[C@H]3OC(C)(C)O[C@@H]14
InChIInChI=1S/C23H32O4/c1-13-14-6-9-23-16(10-14)22-8-5-7-21(4,12-25-19(22)24)15(22)11-17(23)26-20(2,3)27-18(13)23/h14-18H,1,5-12H2,2-4H3/t14-,15?,16?,17+,18-,21-,22-,23?/m0/s1
InChIKeyJUCTZEFFFASCBT-VMXYCDCUSA-N
MW372.51 g/mol
LogP4.23
Rot. Bonds

About (1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one

(1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one (PubChem CID 121445010) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one.

Molecular Properties

Compound Name(1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one
PubChem CID121445010
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one
SMILESC=C1[C@H]2CCC34C(C2)[C@@]25CCC[C@@](C)(COC2=O)C5C[C@H]3OC(C)(C)O[C@@H]14
InChIInChI=1S/C23H32O4/c1-13-14-6-9-23-16(10-14)22-8-5-7-21(4,12-25-19(22)24)15(22)11-17(23)26-20(2,3)27-18(13)23/h14-18H,1,5-12H2,2-4H3/t14-,15?,16?,17+,18-,21-,22-,23?/m0/s1
InChIKeyJUCTZEFFFASCBT-VMXYCDCUSA-N
XLogP4.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one?
The IUPAC name of (1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one (CID 121445010) is (1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one.
What is the SMILES notation for (1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one?
The canonical SMILES for (1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one is C=C1[C@H]2CCC34C(C2)[C@@]25CCC[C@@](C)(COC2=O)C5C[C@H]3OC(C)(C)O[C@@H]14.
What is the InChIKey of (1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one?
The InChIKey is JUCTZEFFFASCBT-VMXYCDCUSA-N. The full InChI is InChI=1S/C23H32O4/c1-13-14-6-9-23-16(10-14)22-8-5-7-21(4,12-25-19(22)24)15(22)11-17(23)26-20(2,3)27-18(13)23/h14-18H,1,5-12H2,2-4H3/t14-,15?,16?,17+,18-,21-,22-,23?/m0/s1.
What are the key properties of (1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one?
(1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one has a molecular weight of 372.51 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8S,12R,15R)-10,10,15-trimethyl-7-methylidene-9,11,17-trioxahexacyclo[13.3.3.12,6.01,14.03,8.03,12]docosan-18-one is sourced from PubChem (CID 121445010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).