[(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-2-ynyl carbonate

C19H28O4 — CID 173134830

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-2-ynyl carbonate
SMILESC#CCOC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H](C(C)C)[C@H]2C=C1C
InChIInChI=1S/C19H28O4/c1-6-9-22-18(20)23-17-11-19(21)14(5)7-8-15(12(2)3)16(19)10-13(17)4/h1,10,12,14-17,21H,7-9,11H2,2-5H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyYCLQSMXFRKWEEU-FSNPWBFUSA-N
MW320.43 g/mol
LogP3.54
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-2-ynyl 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-2-ynyl carbonate (PubChem CID 173134830) has the molecular formula C19H28O4 and a molecular weight of 320.43 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-2-ynyl 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-2-ynyl carbonate
PubChem CID173134830
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
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-2-ynyl carbonate
SMILESC#CCOC(=O)O[C@@H]1C[C@@]2(O)[C@H](C)CC[C@@H](C(C)C)[C@H]2C=C1C
InChIInChI=1S/C19H28O4/c1-6-9-22-18(20)23-17-11-19(21)14(5)7-8-15(12(2)3)16(19)10-13(17)4/h1,10,12,14-17,21H,7-9,11H2,2-5H3/t14-,15+,16-,17-,19-/m1/s1
InChIKeyYCLQSMXFRKWEEU-FSNPWBFUSA-N
XLogP3.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(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-2-ynyl carbonate with MolForge

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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-2-ynyl 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-2-ynyl carbonate (CID 173134830) 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-2-ynyl 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-2-ynyl 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-2-ynyl carbonate is C#CCOC(=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-2-ynyl carbonate?
The InChIKey is YCLQSMXFRKWEEU-FSNPWBFUSA-N. The full InChI is InChI=1S/C19H28O4/c1-6-9-22-18(20)23-17-11-19(21)14(5)7-8-15(12(2)3)16(19)10-13(17)4/h1,10,12,14-17,21H,7-9,11H2,2-5H3/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-2-ynyl 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-2-ynyl carbonate has a molecular weight of 320.43 g/mol, XLogP of 3.54, 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-2-ynyl carbonate is sourced from PubChem (CID 173134830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).