[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate

C19H30O4 — CID 173134316

IUPAC[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate
SMILESC=C(C)OC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H](C(C)C)[C@H]2C=C1C
InChIInChI=1S/C19H30O4/c1-11(2)15-8-7-14(6)19(21)10-17(13(5)9-16(15)19)23-18(20)22-12(3)4/h9,11,14-17,21H,3,7-8,10H2,1-2,4-6H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyCPQOZZCDHXJEFA-FSNPWBFUSA-N
MW322.45 g/mol
LogP4.44
Rot. Bonds3

About [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate

[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate (PubChem CID 173134316) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate.

Molecular Properties

Compound Name[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate
PubChem CID173134316
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate
SMILESC=C(C)OC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H](C(C)C)[C@H]2C=C1C
InChIInChI=1S/C19H30O4/c1-11(2)15-8-7-14(6)19(21)10-17(13(5)9-16(15)19)23-18(20)22-12(3)4/h9,11,14-17,21H,3,7-8,10H2,1-2,4-6H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyCPQOZZCDHXJEFA-FSNPWBFUSA-N
XLogP4.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(4aR,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate
CID 101254192
[(4aS,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate
CID 10989631
[(1R,4R,4aS,5R,8R,11Z,12aS)-5-acetyloxy-4-hydroxy-4,11-dimethyl-7-methylidene-1-propan-2-yl-1,2,3,4a,5,6,8,9,10,12a-decahydrobenzo[10]annulen-8-yl] acetate
CID 15119604
(4S,5R,8S,14R)-5-methyl-8-propan-2-yl-9,11-dioxatricyclo[6.4.2.04,14]tetradec-1(13)-en-10-one
CID 162982824
[(1S,2R,4aR,5R,8R,8aR)-1,8a-dihydroxy-3,8-dimethyl-5-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 11369894
[(4aR,5R,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate
CID 10967921
[(4aS,5S,8S,8aS)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl acetate
CID 163054326
[(2R,4aS,5R,8R,8aR)-5-[(2S)-1-fluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 154219400
[(2R,4aS,5R,8R,8aR)-5-[(2S)-1,1-difluoropropan-2-yl]-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 173134204
[(2R,4aS,5R,8R,8aR)-5-(1,1-difluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 173134205
[(2R,4aS,5R,8R,8aR)-5-(1-fluoropropan-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 173134530
[(2R,4aS,5R,8R,8aR)-5-(1,1-difluoroprop-1-en-2-yl)-8a-hydroxy-3,8-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] acetate
CID 173134910

Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate?
The IUPAC name of [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate (CID 173134316) is [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate.
What is the SMILES notation for [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate?
The canonical SMILES for [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate is C=C(C)OC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H](C(C)C)[C@H]2C=C1C.
What is the InChIKey of [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate?
The InChIKey is CPQOZZCDHXJEFA-FSNPWBFUSA-N. The full InChI is InChI=1S/C19H30O4/c1-11(2)15-8-7-14(6)19(21)10-17(13(5)9-16(15)19)23-18(20)22-12(3)4/h9,11,14-17,21H,3,7-8,10H2,1-2,4-6H3/t14-,15+,16-,17-,19-/m1/s1.
What are the key properties of [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate?
[(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate has a molecular weight of 322.45 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,5S,8R,8aR)-8a-hydroxy-3,8-dimethyl-5-propan-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-yl] prop-1-en-2-yl carbonate is sourced from PubChem (CID 173134316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).