(1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one

C20H30O3 — CID 156582053

IUPAC(1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one
SMILESCC1=C2OC(=O)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@H](O)[C@@H](C)[C@@]2(CC1)C3(C)C
InChIInChI=1S/C20H30O3/c1-11-6-7-20-12(2)14(21)8-13(18(20,3)4)9-15(20)19(5)10-16(22)23-17(11)19/h12-15,21H,6-10H2,1-5H3/t12-,13+,14+,15+,19+,20-/m1/s1
InChIKeyLFIYBYDTAAVRQW-XWZQZKPHSA-N
MW318.46 g/mol
LogP4.06
Rot. Bonds

About (1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one

(1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one (PubChem CID 156582053) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one.

Molecular Properties

Compound Name(1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one
PubChem CID156582053
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one
SMILESCC1=C2OC(=O)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@H](O)[C@@H](C)[C@@]2(CC1)C3(C)C
InChIInChI=1S/C20H30O3/c1-11-6-7-20-12(2)14(21)8-13(18(20,3)4)9-15(20)19(5)10-16(22)23-17(11)19/h12-15,21H,6-10H2,1-5H3/t12-,13+,14+,15+,19+,20-/m1/s1
InChIKeyLFIYBYDTAAVRQW-XWZQZKPHSA-N
XLogP4.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one with MolForge

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Related Compounds

(1S,6R,8S,9S,11R,13S,14S)-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,13-diol
CID 156582058
(1R,2R,3S,5S)-2,6,6,9-tetramethyltricyclo[6.3.0.01,5]undec-8-en-3-ol
CID 134950241
4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-ene-6,12-dione
CID 73097863
3-cyclopropyl-3-methyloxolane-2,5-dione
CID 43134485
oxolane-2,5-dione;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 174877215
7-hydroxy-5-methyl-2-oxabicyclo[3.2.2]nonan-3-one
CID 130144142
[(1S,4E,9S,11Z,14R)-9-hydroxy-1,4,11-trimethyl-7,17-dioxo-15-propan-2-yl-6,18-dioxatricyclo[12.4.0.05,9]octadeca-4,11,15-trien-10-yl] acetate
CID 139587602
4,7,8-trimethyl-1-oxaspiro[4.5]dec-7-en-2-one
CID 15073434
(4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-one
CID 101211008
7-hydroxy-1,4,4-trimethyl-3-oxabicyclo[3.2.2]nonan-2-one
CID 130123713
6-hydroxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 564709
2-methyl-2-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]cyclohexan-1-one
CID 101328376

Frequently Asked Questions

What is the IUPAC name of (1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one?
The IUPAC name of (1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one (CID 156582053) is (1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one.
What is the SMILES notation for (1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one?
The canonical SMILES for (1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one is CC1=C2OC(=O)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@H](O)[C@@H](C)[C@@]2(CC1)C3(C)C.
What is the InChIKey of (1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one?
The InChIKey is LFIYBYDTAAVRQW-XWZQZKPHSA-N. The full InChI is InChI=1S/C20H30O3/c1-11-6-7-20-12(2)14(21)8-13(18(20,3)4)9-15(20)19(5)10-16(22)23-17(11)19/h12-15,21H,6-10H2,1-5H3/t12-,13+,14+,15+,19+,20-/m1/s1.
What are the key properties of (1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one?
(1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one has a molecular weight of 318.46 g/mol, XLogP of 4.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,10R,12R,14S,15S)-14-hydroxy-4,9,15,16,16-pentamethyl-6-oxatetracyclo[10.3.1.01,10.05,9]hexadec-4-en-7-one is sourced from PubChem (CID 156582053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).