(1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione

C20H29ClO4 — CID 102056171

IUPAC(1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]13C[C@@](O)(CCl)[C@H](C[C@H]12)[C@H](O)C3=O
InChIInChI=1S/C20H29ClO4/c1-17(2)12-4-7-19-9-20(25,10-21)11(15(23)16(19)24)8-13(19)18(12,3)6-5-14(17)22/h11-13,15,23,25H,4-10H2,1-3H3/t11-,12-,13+,15+,18-,19+,20-/m1/s1
InChIKeyIDPDQCWHQJIUSK-RZXHAHPMSA-N
MW368.90 g/mol
LogP2.72
Rot. Bonds1

About (1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione

(1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione (PubChem CID 102056171) has the molecular formula C20H29ClO4 and a molecular weight of 368.90 g/mol. Its IUPAC name is (1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione.

Molecular Properties

Compound Name(1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
PubChem CID102056171
Molecular FormulaC20H29ClO4
Molecular Weight368.90 g/mol
Exact Mass368.18
IUPAC Name(1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
SMILESCC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]13C[C@@](O)(CCl)[C@H](C[C@H]12)[C@H](O)C3=O
InChIInChI=1S/C20H29ClO4/c1-17(2)12-4-7-19-9-20(25,10-21)11(15(23)16(19)24)8-13(19)18(12,3)6-5-14(17)22/h11-13,15,23,25H,4-10H2,1-3H3/t11-,12-,13+,15+,18-,19+,20-/m1/s1
InChIKeyIDPDQCWHQJIUSK-RZXHAHPMSA-N
XLogP2.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.90
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione with MolForge

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Related Compounds

(1S,4R,9S,10R,12R,13S,16S)-16-hydroxy-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-6,15-dione
CID 23412577
13-hydroxy-5,5,9-trimethylpentacyclo[11.3.1.01,10.04,9.012,15]heptadecan-6-one
CID 74111381
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 91884940
14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 3625680
[(1S,4S,9R,10S,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162950977
(1S,4S,9S,10R,12S,13R)-5,5,9-trimethyl-6-oxopentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-13-carboxylic acid
CID 23281037
(1S,4S,5S,9S,10S,12S,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione
CID 134816443
11-hydroxy-4,4,6a,6b,8a,12,14b-heptamethyl-1,2,4a,5,6,6a,7,8,9,10,11,12,12a,13,14,14a-hexadecahydropicen-3-one
CID 131751901
(8R,10R,14R,17S)-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159797203
(1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(methoxymethyl)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-one
CID 89327623
4,5,9,9,13-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricosane-10,21-dione
CID 73208326
(5R,8R,9R,10R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-oxohept-4-en-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162859086

Frequently Asked Questions

What is the IUPAC name of (1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione?
The IUPAC name of (1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione (CID 102056171) is (1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione.
What is the SMILES notation for (1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione?
The canonical SMILES for (1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione is CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]13C[C@@](O)(CCl)[C@H](C[C@H]12)[C@H](O)C3=O.
What is the InChIKey of (1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione?
The InChIKey is IDPDQCWHQJIUSK-RZXHAHPMSA-N. The full InChI is InChI=1S/C20H29ClO4/c1-17(2)12-4-7-19-9-20(25,10-21)11(15(23)16(19)24)8-13(19)18(12,3)6-5-14(17)22/h11-13,15,23,25H,4-10H2,1-3H3/t11-,12-,13+,15+,18-,19+,20-/m1/s1.
What are the key properties of (1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione?
(1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione has a molecular weight of 368.90 g/mol, XLogP of 2.72, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,9R,10S,12R,13S,16S)-16-(chloromethyl)-13,16-dihydroxy-5,5,9-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-6,14-dione is sourced from PubChem (CID 102056171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).