[(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate

C23H32O6 — CID 98560815

IUPAC[(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate
SMILESC=C1C(=O)[C@@]23O[C@@H]2[C@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3OC
InChIInChI=1S/C23H32O6/c1-12-14-7-8-16(25)22(5)10-9-17(28-13(2)24)21(3,4)15(22)11-18(27-6)23(19(12)26)20(14)29-23/h14-15,17-18,20H,1,7-11H2,2-6H3/t14-,15-,17-,18+,20+,22+,23+/m0/s1
InChIKeyYNYRYHKHEQKTSS-QSPCYIFNSA-N
MW404.50 g/mol
LogP3.02
Rot. Bonds2

About [(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate

[(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate (PubChem CID 98560815) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is [(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate
PubChem CID98560815
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Name[(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate
SMILESC=C1C(=O)[C@@]23O[C@@H]2[C@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3OC
InChIInChI=1S/C23H32O6/c1-12-14-7-8-16(25)22(5)10-9-17(28-13(2)24)21(3,4)15(22)11-18(27-6)23(19(12)26)20(14)29-23/h14-15,17-18,20H,1,7-11H2,2-6H3/t14-,15-,17-,18+,20+,22+,23+/m0/s1
InChIKeyYNYRYHKHEQKTSS-QSPCYIFNSA-N
XLogP3.02
TPSA82.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate with MolForge

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Related Compounds

(1R,2R,4R,6S,9R,13S,14R)-2-methoxy-6-[(4-methoxyphenyl)methoxy]-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
CID 10928966
2-hydroxy-5,5,9-trimethyl-17-methylidene-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecane-10,16-dione
CID 73228234
[(1S,2R,4S,6S,9R,10S,13S,16R)-2-acetyloxy-16-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 11567923
[(1R,2R,4S,6S,9R,10S,13S,16S)-2,16-dihydroxy-5,5,9-trimethyl-14-methylidene-12,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162882922
(2,16-diacetyloxy-5,5,9-trimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 14313610
[(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
CID 11391855
[(1R,2R,6R,8R,12R,13R,15S,17S)-15-acetyloxy-4,4,9,9,13-pentamethyl-18-methylidene-19-oxo-3,5-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadecan-12-yl] acetate
CID 50741842
(2,11,16-triacetyloxy-9-formyl-5,5-dimethyl-14-methylidene-15-oxo-8-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 5099214
[(1S,2S,3S,5S,9S,11S,12R,19R)-19-hydroxy-9-methoxy-12-methyl-6-methylidene-7,13-dioxo-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-3-yl] acetate
CID 71676407
[(1S,3S,5S,8S,9S,11R,15R,16R,17R)-3,16,17-triacetyloxy-12,12-dimethyl-6-methylidene-7-oxo-15-pentacyclo[7.6.1.15,8.01,11.02,8]heptadecanyl] acetate
CID 50741846
2-[(1R,4bR,7S,8aR,10aS)-7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]acetic acid
CID 156580536
2-(7-acetyloxy-4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl)acetic acid
CID 139588219

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate?
The IUPAC name of [(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate (CID 98560815) is [(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate.
What is the SMILES notation for [(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate?
The canonical SMILES for [(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate is C=C1C(=O)[C@@]23O[C@@H]2[C@H]1CCC(=O)[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1C[C@H]3OC.
What is the InChIKey of [(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate?
The InChIKey is YNYRYHKHEQKTSS-QSPCYIFNSA-N. The full InChI is InChI=1S/C23H32O6/c1-12-14-7-8-16(25)22(5)10-9-17(28-13(2)24)21(3,4)15(22)11-18(27-6)23(19(12)26)20(14)29-23/h14-15,17-18,20H,1,7-11H2,2-6H3/t14-,15-,17-,18+,20+,22+,23+/m0/s1.
What are the key properties of [(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate?
[(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate has a molecular weight of 404.50 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,6S,9R,13S,14R)-2-methoxy-5,5,9-trimethyl-17-methylidene-10,16-dioxo-15-oxatetracyclo[11.2.2.01,14.04,9]heptadecan-6-yl] acetate is sourced from PubChem (CID 98560815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).