(1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol

C19H26O3 — CID 139586830

IUPAC(1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol
SMILESC=C[C@@]1(C)CCc2c3c(c(O)c(O)c2[C@H]1O)C(C)(C)CCC3
InChIInChI=1S/C19H26O3/c1-5-19(4)10-8-11-12-7-6-9-18(2,3)14(12)16(21)15(20)13(11)17(19)22/h5,17,20-22H,1,6-10H2,2-4H3/t17-,19+/m1/s1
InChIKeySSDQVAYQSDWMDH-MJGOQNOKSA-N
MW302.41 g/mol
LogP3.88
Rot. Bonds1

About (1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol

(1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol (PubChem CID 139586830) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol.

Molecular Properties

Compound Name(1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol
PubChem CID139586830
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol
SMILESC=C[C@@]1(C)CCc2c3c(c(O)c(O)c2[C@H]1O)C(C)(C)CCC3
InChIInChI=1S/C19H26O3/c1-5-19(4)10-8-11-12-7-6-9-18(2,3)14(12)16(21)15(20)13(11)17(19)22/h5,17,20-22H,1,6-10H2,2-4H3/t17-,19+/m1/s1
InChIKeySSDQVAYQSDWMDH-MJGOQNOKSA-N
XLogP3.88
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4aS,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 156581820
(4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 156581817
(1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol
CID 155705531
(2S,4aS,10R,10aR)-2-ethenyl-4a,10,10a-trihydroxy-2,8,8-trimethyl-3,4,5,6,7,10-hexahydro-1H-phenanthren-9-one
CID 56599465
(1R,3aR,11aS)-6,6,11a-trimethyl-1,2,3a,7,8,9,10,11-octahydronaphtho[1,2-g][1]benzofuran-1,4-diol
CID 139202584
3-ethenyl-3,6,6,7-tetramethyl-2,3a,4,5-tetrahydro-1H-indene
CID 605018
3,3,6,6,7,7-hexamethyl-1,2,4,5,8,9-hexahydrocyclopenta[e]-as-indacene
CID 521675
2-[(1S,2S)-2-ethenyl-2-methyl-6-oxocyclohexyl]acetic acid
CID 130847340
6-[1-(4-fluorophenyl)prop-1-en-2-yl]-4,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 67944945
2-(2-ethenyl-2-methyl-6-methylidenecyclohexyl)ethanol
CID 85287719
(1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol
CID 139583136
7-ethenyl-4a-hydroxy-8-methoxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 163115476

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol?
The IUPAC name of (1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol (CID 139586830) is (1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol.
What is the SMILES notation for (1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol?
The canonical SMILES for (1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol is C=C[C@@]1(C)CCc2c3c(c(O)c(O)c2[C@H]1O)C(C)(C)CCC3.
What is the InChIKey of (1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol?
The InChIKey is SSDQVAYQSDWMDH-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H26O3/c1-5-19(4)10-8-11-12-7-6-9-18(2,3)14(12)16(21)15(20)13(11)17(19)22/h5,17,20-22H,1,6-10H2,2-4H3/t17-,19+/m1/s1.
What are the key properties of (1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol?
(1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol has a molecular weight of 302.41 g/mol, XLogP of 3.88, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol is sourced from PubChem (CID 139586830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).