(7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

C20H30O5 — CID 146420222

IUPAC(7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2C(O)C(=O)[C@]3(C)C(O)C[C@H]4OCC4C3CC(O)(CC1)C2(C)C
InChIInChI=1S/C20H30O5/c1-10-5-6-20(24)8-12-11-9-25-13(11)7-14(21)19(12,4)17(23)16(22)15(10)18(20,2)3/h11-14,16,21-22,24H,5-9H2,1-4H3/t11?,12?,13-,14?,16?,19+,20?/m1/s1
InChIKeyDDPXVLLZXBYYLR-KNOSODPRSA-N
MW350.46 g/mol
LogP1.59
Rot. Bonds

About (7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one

(7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (PubChem CID 146420222) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is (7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.

Molecular Properties

Compound Name(7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
PubChem CID146420222
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name(7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
SMILESCC1=C2C(O)C(=O)[C@]3(C)C(O)C[C@H]4OCC4C3CC(O)(CC1)C2(C)C
InChIInChI=1S/C20H30O5/c1-10-5-6-20(24)8-12-11-9-25-13(11)7-14(21)19(12,4)17(23)16(22)15(10)18(20,2)3/h11-14,16,21-22,24H,5-9H2,1-4H3/t11?,12?,13-,14?,16?,19+,20?/m1/s1
InChIKeyDDPXVLLZXBYYLR-KNOSODPRSA-N
XLogP1.59
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,9S,10S,12R)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate
CID 129290014
(7R,10S,12R)-1,9,12-trihydroxy-7,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 167107145
(1S,4R,9S,12R)-9,12-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 144745728
1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
CID 91448500
[(10S)-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-12-yl] acetate;ethane;(4Z,6Z)-1-hydroxy-3-methylideneocta-4,6-dien-2-one;methyl acetate;(3R)-3-(methylamino)-3-phenylpropanoic acid
CID 142144765
10,14,17,17-tetramethyl-6,18-dioxapentacyclo[10.4.2.01,13.03,10.04,7]octadec-13-en-9-ol
CID 142041470
[(1S,15S)-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-(3-phenylpropanoyloxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-9-yl] benzoate
CID 146420262
[(4R,12S,14R)-11-hydroxy-12,16,19,19-tetramethyl-1-[(2S)-oxiran-2-yl]-13-oxo-14-pentacyclo[13.3.1.03,12.04,9.06,8]nonadec-15-enyl] acetate
CID 167092396
9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
CID 123780183
[(1R,3S,4S,7R,9S,10S,12R)-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-4-yl] acetate
CID 126635897
CID 163385130
CID 163385130
(1S,4S,7R,9S,10S,12R,15S)-1,4,9,12,15-pentahydroxy-17-(hydroxymethyl)-10,14,17-trimethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one
CID 163969001

Frequently Asked Questions

What is the IUPAC name of (7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The IUPAC name of (7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one (CID 146420222) is (7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one.
What is the SMILES notation for (7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The canonical SMILES for (7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is CC1=C2C(O)C(=O)[C@]3(C)C(O)C[C@H]4OCC4C3CC(O)(CC1)C2(C)C.
What is the InChIKey of (7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
The InChIKey is DDPXVLLZXBYYLR-KNOSODPRSA-N. The full InChI is InChI=1S/C20H30O5/c1-10-5-6-20(24)8-12-11-9-25-13(11)7-14(21)19(12,4)17(23)16(22)15(10)18(20,2)3/h11-14,16,21-22,24H,5-9H2,1-4H3/t11?,12?,13-,14?,16?,19+,20?/m1/s1.
What are the key properties of (7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one?
(7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one has a molecular weight of 350.46 g/mol, XLogP of 1.59, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,10S)-1,9,12-trihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-11-one is sourced from PubChem (CID 146420222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).