benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C27H30O4 — CID 122178019

IUPACbenzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESC=CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OCc3ccccc3)[C@@H]1CC2
InChIInChI=1S/C27H30O4/c1-4-24(28)31-21-13-11-20-12-14-23-26(2,22(20)17-21)15-8-16-27(23,3)25(29)30-18-19-9-6-5-7-10-19/h4-7,9-11,13,17,23H,1,8,12,14-16,18H2,2-3H3/t23-,26-,27+/m1/s1
InChIKeySPPQKNONBZLBKX-MVNQZMKCSA-N
MW418.53 g/mol
LogP5.53
Rot. Bonds5

About benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 122178019) has the molecular formula C27H30O4 and a molecular weight of 418.53 g/mol. Its IUPAC name is benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID122178019
Molecular FormulaC27H30O4
Molecular Weight418.53 g/mol
Exact Mass418.21
IUPAC Namebenzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESC=CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OCc3ccccc3)[C@@H]1CC2
InChIInChI=1S/C27H30O4/c1-4-24(28)31-21-13-11-20-12-14-23-26(2,22(20)17-21)15-8-16-27(23,3)25(29)30-18-19-9-6-5-7-10-19/h4-7,9-11,13,17,23H,1,8,12,14-16,18H2,2-3H3/t23-,26-,27+/m1/s1
InChIKeySPPQKNONBZLBKX-MVNQZMKCSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 122178019) is benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is C=CC(=O)Oc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(C(=O)OCc3ccccc3)[C@@H]1CC2.
What is the InChIKey of benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is SPPQKNONBZLBKX-MVNQZMKCSA-N. The full InChI is InChI=1S/C27H30O4/c1-4-24(28)31-21-13-11-20-12-14-23-26(2,22(20)17-21)15-8-16-27(23,3)25(29)30-18-19-9-6-5-7-10-19/h4-7,9-11,13,17,23H,1,8,12,14-16,18H2,2-3H3/t23-,26-,27+/m1/s1.
What are the key properties of benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-enoyloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 122178019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).